2-ethoxy-1-{4-[3-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 845195
• 分子式: C20H36N4O3
• 平均质量: 380.52484
• 单一同位素质量: 380.27874103
• SMILES: C(=O)(C1CN(C2CCN(C(=O)COCC)CC2)CCC1)N1CCN(CC1)C
• Canonical SMILES: CCOCC(=O)N1CCC(CC1)N1CCCC(C1)C(=O)N1CCN(CC1)C
• InChI: InChI=1S/C20H36N4O3/c1-3-27-16-19(25)22-9-6-18(7-10-22)24-8-4-5-17(15-24)20(26)23-13-11-21(2)12-14-23/h17-18H,3-16H2,1-2H3
• InChIKey: LYRIVJARAMGIKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethoxy-1-{4-[3-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-ethoxy-1-{4-[3-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}ethanone
• 别名: 1'-(ethoxyacetyl)-3-[(4-methylpiperazin-1-yl)carbonyl]-1,4'-bipiperidine

理论计算性质

JChem

• Acid pKa: 19.82349
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -5.4842644
• LogD (pH = 7.4): -2.8721998
• Log P: -0.6568965
• 摩尔折射率: 106.806 cm^3
• 极化性: 41.55312 Å^3
• 极化表面积: 56.33 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.63
• LOG S: -2.51
• 极化表面积: 56.33 Å^2
• 可自由旋转的化学键: 5